2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole

C21H17F3N4S — CID 70833091

IUPAC2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCCn1cc(/C(C)=C\c2nc3ccc(-c4cncc(C(F)(F)F)c4)cc3s2)cn1
InChIInChI=1S/C21H17F3N4S/c1-3-28-12-16(10-26-28)13(2)6-20-27-18-5-4-14(8-19(18)29-20)15-7-17(11-25-9-15)21(22,23)24/h4-12H,3H2,1-2H3/b13-6-
InChIKeyVWELHQQMLULIER-MLPAPPSSSA-N
MW414.46 g/mol
LogP6.15
Rot. Bonds4

About 2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole

2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole (PubChem CID 70833091) has the molecular formula C21H17F3N4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
PubChem CID70833091
Molecular FormulaC21H17F3N4S
Molecular Weight414.46 g/mol
Exact Mass414.11
IUPAC Name2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCCn1cc(/C(C)=C\c2nc3ccc(-c4cncc(C(F)(F)F)c4)cc3s2)cn1
InChIInChI=1S/C21H17F3N4S/c1-3-28-12-16(10-26-28)13(2)6-20-27-18-5-4-14(8-19(18)29-20)15-7-17(11-25-9-15)21(22,23)24/h4-12H,3H2,1-2H3/b13-6-
InChIKeyVWELHQQMLULIER-MLPAPPSSSA-N
XLogP6.15
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole (CID 70833091) is 2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole is CCn1cc(/C(C)=C\c2nc3ccc(-c4cncc(C(F)(F)F)c4)cc3s2)cn1.
What is the InChIKey of 2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is VWELHQQMLULIER-MLPAPPSSSA-N. The full InChI is InChI=1S/C21H17F3N4S/c1-3-28-12-16(10-26-28)13(2)6-20-27-18-5-4-14(8-19(18)29-20)15-7-17(11-25-9-15)21(22,23)24/h4-12H,3H2,1-2H3/b13-6-.
What are the key properties of 2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole?
2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 414.46 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 70833091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).